ID: ALA3287934

Max Phase: Preclinical

Molecular Formula: C22H32N2O4

Molecular Weight: 388.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1ccc2c(c1[N+](=O)[O-])CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12

Standard InChI:  InChI=1S/C22H32N2O4/c1-22-11-10-15-14-6-8-19(28-13-12-23(2)3)21(24(26)27)17(14)5-4-16(15)18(22)7-9-20(22)25/h6,8,15-16,18,20,25H,4-5,7,9-13H2,1-3H3/t15-,16-,18+,20+,22+/m1/s1

Standard InChI Key:  QMYJVFNQFKOONZ-HGWOPWLJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.51

Molecular Weight (Monoisotopic): 388.2362

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 75.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 3.85

CX LogD: 2.62

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.86

References

1. Bandyopadhyay D, Rivera G, Sanchez JL, Rivera J, Granados JC, Guerrero AM, Chang FM, Dearth RK, Short JD, Banik BK..  (2014)  Bismuth nitrate-induced novel nitration of estradiol: an entry to new anticancer agents.,  82  [PMID:24946145] [10.1016/j.ejmech.2014.06.010]

Source

Source(1):

• Scientific Literature